Effect of double aluminium doping on the structure, stability and electronic properties of small gold clusters

Eachus RS, Marchetti AP, Muenter AA (1999) The photolysis of silver halide imaging materials. Annu Rev Phys Chem 50:117–144 Scaffardi LB, Pellegri N, Ode Sanctis, Tocho JO (2005) Sizing gold nanoparticles by optical extinction spectroscopy. Nanotechnology 16:158–163 Torres MB, Fernández EM, Balbás LC (2008) Theoretical study of oxygen adsorption on pure Au +n+1 and doped MAu +n cationic gold clusters for M = Ti, Fe and n = 3–7. J Phys Chem A 112:6678–6689 Autschbach J, Hess BA, Johansson MP, Neugebauer J, Patzschke M, Pyykkö P, Reiher M, Sundholm D (2004) Properties of WAu12. Phys Chem Chem Phys 6:11–22 Lopez N, Norskov JK (2002) Catalytic CO oxidation by a gold nanoparticle: a density functional study. J Am Chem Soc 124:11262–11263 Haruta M, Kobayashi T, Samo H, Yamada N (1987) Novel gold catalysts for the oxidation of carbon monoxide at a temperature far below 0 °C. Chem Lett 2:405–408 Deka RC, Bhattacharjee D, Chakrabartty AK, Mishra BK (2014) Catalytic oxidation of NO by Au2 − dimers: a DFT study. RSC Adv 4:5399–5404 Chrétien SC, Buratto SK, Metiu H (2007) Catalysis by very small Au clusters. Curr Opin Solid State Mater Sci 11:62–75 Werner J (1999) Chemical aspects of the use of gold clusters in structural biology. J Struct Biol 127:106–112 Gaudry M, Lerme J, Cottancin E, Pellarin M, Vialle JL, Broyer M, Prevel B, Treilleux M, Melinon P (2001) Optical properties of (AuxAg1−x)n clusters embedded in alumina: evolution with size and stoichiometry. Phys Rev B 64:085407 Manzoor D, Krishnamurty S, Pal S (2014) Effect of silicon doping on the reactivity and catalytic activity of gold clusters. J Phys Chem C 118:7501–7507 Liu P, Song K, Zhang D, Liu C (2012) A comparative theoretical study of the catalytic activities of Au2 − and AuAg− dimers for CO oxidation. J Mol Model 18:1809–1818 Deka A, Deka RC (2008) Structural and electronic properties of stable Aun (n = 2–13) clusters: a density functional study. J Mol Struct (Theochem) 870:83–93 Viswanathan M, Sankaran B (2006) A DFT study of the electronic property of gold nanoclusters (Aux, x = 1–12 atoms). Bull Catal Soc India 5:26–32 Shao P, Kuang XY, Zhao YR, Li YF, Wang SJ (2012) Equilibrium geometries, stabilities, and electronic properties of the cationic AunBe+ (n = 1–8) clusters: comparison with pure gold clusters. J Mol Model 18:3553–3562 Shao N, Huang W, Mei WN, Wang LS, Wu Q, Zeng XC (2014) Structural evolution of medium-sized gold clusters Au –n (n = 36, 37, 38): appearance of bulk-like face centered cubic fragment. J Phys Chem C 118:6887–6892 Pal R, Wang LM, Huang W, Wang LS, Zeng XC (2009) Structural evolution of doped gold clusters: MAu −x (M = Si, Ge, Sn; x = 5–8). J Am Chem Soc 131:3396 Zhang M, Feng XJ, Zhao LX, He LM, Luo YH (2010) Density-functional investigation of 3d, 4d, 5d impurity doped Au6 clusters. Chin Phys B 19:043103 Lu P, Liu GH, Kuang XY (2014) Probing the structural and electronic properties of bimetallic chromium–gold clusters CrmAun (m + n ≤ 6): comparison with pure chromium and gold clusters. J Mol Model 20:2385 Tafoughalt MA, Sarmah M (2012) Density functional investigation of structural and electronic properties of small bimetallic silver–gold clusters. Phys B 407:2014–2024 Soto JR, Molinaa B, Castro JJ (2014) Nonadiabatic structure instability of planar hexagonal gold cluster cation Au7 and its spectral signature. RSC Adv 4:8157–8164 Li YF, Kuang XY, Wang SJ, Zhao YR (2010) Geometries, stabilities, and electronic properties of small anion Mg-doped gold clusters: a density functional theory study. J Phys Chem A 114:11691–11698 Wang HQ, Kuang XY, Li HF (2010) Density functional study of structural and electronic properties of bimetallic copper–gold clusters: comparison with pure and doped gold clusters. Phys Chem Chem Phys 12:5156–5165 Koyasu K, Naono Y, Akutsu M, Mitsui M, Nakajima A (2006) Photoelectron spectroscopy of binary Au cluster anions with a doped metal atom: AunM− (n = 2–7), M = Pd, Ni, Zn, Cu, and Mg. Chem Phys Lett 422:62–66 Guo JJ, Yang JX, Die D (2008) Ab initio study of small AunY2 (n = 1–4) clusters. Phys B 403:4033–4037 Bhattacharjee D, Mishra BK, Chakrabartty AK, Deka RC (2014) DFT and QTAIM studies on structure and stability of beryllium doped gold clusters. Comput Theor Chem 1034:61–72 Bouwen W, Vanhoutte F, Despa F, Bouckaert S, Neukermans S, Kuhn LT, Weidele H, Lievens P, Silverans RE (1999) Stability effects of AunXm (X = Cu, Al, Y, In) clusters. Chem Phys Lett 314:227–233 Heinebrodt M, Malinowski N, Tast F, Branz W, Billas IML, Martin TP (1999) Bonding character of bimetallic clusters AuX (X = Al, In, Cs). J Chem Phys 110:9915–9921 Wang CJ, Kuang XY, Wang HQ, Li HF, Gu JB, Liu J (2012) Density-functional investigation of the geometries, stabilities, electronic, and magnetic properties of gold cluster anions doped with aluminum: AunAl− (1 ≤ n ≤ 8). Comput Theor Chem 1002:31–36 Zhao LX, Feng XJ, Cao TT, Liang X, Luo YH (2009) Density functional study of Al doped Au clusters. Chin Phys B 18:2709–2718 Majumder C, Kandalam AK, Jena P (2006) Structure and bonding of Au5M (M = Na, Mg, Al, Si, P, and S) clusters. Phys Rev B 74:205437 Accelrys Material Studio 7.0 Rappé AK, Casewit CJ, Colwell KS, Goddard WA III, Skiff WM (1992) UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J Am Chem Soc 114:10024–10035 Antonello S, Arrigoni G, Dainese T, Nardi MD, Parisio G, Perotti L, René A, Venzo A, Maran F (2014) Electron transfer through 3D monolayers on Au25 clusters. ACS Nano 8:2788–2795 Huber SE, Warakulwit C, Limtrakul J, Tsukudad T, Probst M (2012) Thermal stabilization of thin gold nanowires by surfactant-coating: a molecular dynamics study. Nanoscale 4:585–590 Perdew P, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJ, Fiolhais C (1992) Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation. Phys Rev B 46:6671 Hay PJ, Wadt WR (1985) Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg. J Chem Phys 82:270–283 Hay PJ, Wadt WR (1985) Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals. J Chem Phys 82:299–310 Xie H, Li X, Zhao L, Qin Z, Wu X, Tang Z, Xing X (2012) Photoelectron imaging and theoretical calculations of bimetallic clusters: AgCu−, AgCu (−)2 , and Ag2Cu−. J Phys Chem A 116:10365–10370 Zhou J, Li ZH, Wang WN, Fan KN (2006) Density functional study of the interaction of carbon monoxide with small neutral and charged silver clusters. J Phys Chem A 110:7167–7172 Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA Jr, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell K, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas O, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2010) Gaussian 09, revision B.01. Gaussian Inc, Wallingford Bader RFW (1990) Atoms in molecules: a quantum theory. Oxford University Press, Oxford Bader RFW (1998) A bond path: a universal indicator of bonded interactions. J Phys Chem A 102:7314–7323 Bader RFW (1991) A quantum theory of molecular structure and its applications. Chem Rev 91:893 Keith TA (2013) AIMAll (version 13.02.26). TK Gristmill Software, Overland Park (aim.tkgristmill.com) Li YF, Mao AJ, Li Y, Kuang XY (2012) Density functional study on size-dependent structures, stabilities, electronic and magnetic properties of AunM (M = Al and Si, n = 1–9) clusters: comparison with pure gold clusters. J Mol Model 18:3061–3072 Bhattacharjee D, Mishra BK, Deka RC (2014) A DFT study on structure, stabilities and electronic properties of double magnesium doped gold clusters. RSC Adv 4:56571–56581 Hakkinen H, Yoon B, Landman U, Li X, Zhai HJ, Wang LS (2003) On the electronic and atomic structures of small Au −N (N = 4–14) clusters: a photoelectron spectroscopy and density-functional study. J Phys Chem A 107:6168–6175 Cheeseman MA, Eyler JR (1992) Ionization potentials and reactivity of coinage metal clusters. J Phys Chem 96:1082–1087 Farrugia LJ, Evans C, Tegel MJ (2006) Chemical bonds without “Chemical Bonding”? A combined experimental and theoretical charge density study on an iron trimethylenemethane complex. J Phys Chem A 110:7952–7961 Cremer D, Kraka E (1984) Chemical bonds without bonding electron density-does the difference electron-density analysis suffice for a description of the chemical bond? Angew Chem Int Ed 23:627–628 Macchi P, Sironi A (2003) Chemical bonding in transition metal carbonyl clusters: complementary analysis of theoretical and experimental electron densities. Coord Chem Rev 238–239:383–412